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J. Postulka et al.
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Lucas M. Cornetta et al.
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J. Kocisek et al.
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Peter Pinski et al.
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Yuji Sugioka et al.
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Haruki Motegi et al.
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Low-energy electron collisions with gas-phase uracil
Carl Winstead et al.
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PD Burrow et al.
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JC Phillips et al.
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T Sommerfeld
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B Boudaïffa et al.
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